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Adrian E. Roitberg
Researcher at University of Florida
Publications - 216
Citations - 23196
Adrian E. Roitberg is an academic researcher from University of Florida. The author has contributed to research in topics: Molecular dynamics & Excited state. The author has an hindex of 54, co-authored 205 publications receiving 18991 citations. Previous affiliations of Adrian E. Roitberg include University of California, San Diego & Facultad de Ciencias Exactas y Naturales.
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Catalytic mechanism of L,D-transpeptidase 2 from Mycobacterium tuberculosis described by a computational approach: insights for the design of new antibiotics drugs.
TL;DR: The experimentally proposed mechanism for LdtMt2 was studied by performing QM/MM MD simulations and free energy results obtained by PMF analysis reveal that the first step (acylation) is the rate-limiting step in the whole catalytic mechanism in accordance with the experimental proposal.
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Crown complexation of protonated amino acids: influence on IRMPD spectra.
TL;DR: In infrared multiple photon dissociation (IRMPD) spectra for a series of crown-adducted, protonated amino acids, generated by electrospray ionization, the complexes are often found to efficiently photodissociate by neutral loss of 18-crown-6, particularly for higher-basicity amino acids.
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Preliminary molecular dynamic simulations of the estrogen receptor alpha ligand binding domain from antagonist to apo.
TL;DR: This work examines the protein unfolding from the antagonist form found in the 3ERT PDB crystal structure and produces results that suggest exposure to DDE, a metabolite of DDT, and other pesticides causes conformational changes in the estrogen receptor.
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The Electronic Spectrum of the Prephenate Dianion. An Experimental and Theoretical (MD/QM) Comparison
TL;DR: Prephenate is the product of a Claisen rearrangement of chorismate that accelerates the reaction by a factor of 106 and the standard method for quantifyi...
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Theoretical and Experimental Studies of Diruthenium Tetracarboxylates Structure, Spectroscopy, and Electrochemistry
TL;DR: These calculations on the extended Ru2(micro-O2CCH3)4X2]- series provide insights on the influence of the first two factors on the strand conformation and allows a suggestion on what is the equatorial aliphatic chain's influence on this issue.